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renaming in HF and MP variables

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This commit is contained in:
Pierre-Francois Loos 2023-07-17 13:51:52 +02:00
parent f7623c3ed6
commit db1733088a
4 changed files with 80 additions and 84 deletions
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5
src/MP/MP2.f90
View File

@ -1,4 +1,4 @@
subroutine MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2) subroutine MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e)
! Perform second-order Moller-Plesset calculation with and without regularizers ! Perform second-order Moller-Plesset calculation with and without regularizers
@ -29,11 +29,10 @@ subroutine MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
double precision :: E2x,E2xs,E2xs2,E2xk double precision :: E2x,E2xs,E2xs2,E2xk
double precision :: EcsMP2,Ecs2MP2,EckMP2 double precision :: EcsMP2,Ecs2MP2,EckMP2
double precision :: EcMP2
! Output variables ! Output variables
double precision,intent(out) :: EcMP2
! Hello world ! Hello world
write(*,*) write(*,*)

2
src/MP/MP3.f90
View File

@ -1,4 +1,4 @@
subroutine MP3(nBasin,nCin,nOin,nVin,nRin,ERI,e,ENuc,EHF) subroutine MP3(nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,EHF,e)
! Perform third-order Moller-Plesset calculation ! Perform third-order Moller-Plesset calculation

3
src/MP/UMP2.f90
View File

@ -29,11 +29,10 @@ subroutine UMP2(nBas,nC,nO,nV,nR,ERI_aa,ERI_ab,ERI_bb,ENuc,EHF,e,Ec)
double precision :: Edab,Exab,Ecab double precision :: Edab,Exab,Ecab
double precision :: Edbb,Exbb,Ecbb double precision :: Edbb,Exbb,Ecbb
double precision :: Ed,Ex double precision :: Ed,Ex
double precision :: Ec(nsp)
! Output variables ! Output variables
double precision,intent(out) :: Ec(nsp)
! Hello world ! Hello world
write(*,*) write(*,*)

154
src/QuAcK/QuAcK.f90
View File

@ -17,18 +17,17 @@ program QuAcK
logical :: doG0T0pp,doevGTpp,doqsGTpp logical :: doG0T0pp,doevGTpp,doqsGTpp
logical :: doG0T0eh,doevGTeh,doqsGTeh logical :: doG0T0eh,doevGTeh,doqsGTeh
integer :: nNuc,nBas,nBasCABS integer :: nNuc,nBas
integer :: nEl(nspin) integer :: nEl(nspin)
integer :: nC(nspin) integer :: nC(nspin)
integer :: nO(nspin) integer :: nO(nspin)
integer :: nV(nspin) integer :: nV(nspin)
integer :: nR(nspin) integer :: nR(nspin)
integer :: nS(nspin) integer :: nS(nspin)
double precision :: ENuc,ERHF,EUHF,Norm double precision :: ENuc,EHF
double precision :: EcMP2(3),EcMP3
double precision,allocatable :: ZNuc(:),rNuc(:,:) double precision,allocatable :: ZNuc(:),rNuc(:,:)
double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:) double precision,allocatable :: cHF(:,:,:),epsHF(:,:),PHF(:,:,:)
double precision,allocatable :: Vxc(:,:) double precision,allocatable :: Vxc(:,:)
logical :: doACFDT logical :: doACFDT
@ -187,7 +186,7 @@ program QuAcK
! Memory allocation for one- and two-electron integrals ! Memory allocation for one- and two-electron integrals
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), & allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), &
V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), & V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), &
dipole_int_MO(nBas,nBas,ncart),Vxc(nBas,nspin),F_AO(nBas,nBas)) dipole_int_MO(nBas,nBas,ncart),Vxc(nBas,nspin),F_AO(nBas,nBas))
@ -220,7 +219,7 @@ program QuAcK
call wall_time(start_HF) call wall_time(start_HF)
call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,n_diis_HF, & call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,n_diis_HF, &
guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, & guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, &
ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc) ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF,Vxc)
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
@ -241,7 +240,7 @@ program QuAcK
call cpu_time(start_KS) call cpu_time(start_KS)
! call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, & ! call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
! nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, & ! nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EUHF,eHF,cHF,PHF,Vxc) ! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EHF,epsHF,cHF,PHF,Vxc)
call cpu_time(end_KS) call cpu_time(end_KS)
@ -344,11 +343,11 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call UHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb) call UHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb)
else else
call RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_MO) call RHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO)
end if end if
@ -370,11 +369,11 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call UMP2(nBas,nC,nO,nV,nR,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ENuc,EUHF,eHF,EcMP2) call UMP2(nBas,nC,nO,nV,nR,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ENuc,EHF,epsHF)
else else
call MP2(regMP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF,EcMP2) call MP2(regMP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
end if end if
@ -401,7 +400,7 @@ program QuAcK
else else
call MP3(nBas,nC,nO,nV,nR,ERI_MO,eHF,ENuc,ERHF) call MP3(nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
end if end if
@ -420,7 +419,7 @@ program QuAcK
if(doCCD) then if(doCCD) then
call cpu_time(start_CC) call cpu_time(start_CC)
call CCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) call CCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_CC) call cpu_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -437,7 +436,7 @@ program QuAcK
call cpu_time(start_CC) call cpu_time(start_CC)
call DCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, & call DCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
ERI_MO,ENuc,ERHF,eHF) ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_CC) call cpu_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -455,7 +454,7 @@ program QuAcK
if(doCCSD) then if(doCCSD) then
call cpu_time(start_CC) call cpu_time(start_CC)
call CCSD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) call CCSD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_CC) call cpu_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -471,7 +470,7 @@ program QuAcK
if(do_drCCD) then if(do_drCCD) then
call cpu_time(start_CC) call cpu_time(start_CC)
call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_CC) call cpu_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -487,7 +486,7 @@ program QuAcK
if(do_rCCD) then if(do_rCCD) then
call cpu_time(start_CC) call cpu_time(start_CC)
call rCCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF,eHF) call rCCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF,epsHF)
call cpu_time(end_CC) call cpu_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -503,7 +502,7 @@ program QuAcK
if(do_crCCD) then if(do_crCCD) then
call cpu_time(start_CC) call cpu_time(start_CC)
call crCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) call crCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_CC) call cpu_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -519,8 +518,7 @@ program QuAcK
if(do_lCCD) then if(do_lCCD) then
call cpu_time(start_CC) call cpu_time(start_CC)
call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, & call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
ERI_MO,ENuc,ERHF,eHF)
call cpu_time(end_CC) call cpu_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -536,7 +534,7 @@ program QuAcK
if(dopCCD) then if(dopCCD) then
call cpu_time(start_CC) call cpu_time(start_CC)
call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_CC) call cpu_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -556,11 +554,11 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb, & call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb, &
ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S) ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
else else
call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF) call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,epsHF)
end if end if
@ -579,7 +577,7 @@ program QuAcK
if(doCID) then if(doCID) then
call cpu_time(start_CI) call cpu_time(start_CI)
call CID(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,ERHF) call CID(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,EHF)
call cpu_time(end_CI) call cpu_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI
@ -595,7 +593,7 @@ program QuAcK
if(doCISD) then if(doCISD) then
call cpu_time(start_CI) call cpu_time(start_CI)
call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,ERHF) call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,EHF)
call cpu_time(end_CI) call cpu_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI
@ -613,12 +611,12 @@ program QuAcK
call cpu_time(start_RPA) call cpu_time(start_RPA)
if(unrestricted) then if(unrestricted) then
call URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, & call URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S) ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
else else
call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
end if end if
call cpu_time(end_RPA) call cpu_time(end_RPA)
@ -638,12 +636,12 @@ program QuAcK
call cpu_time(start_RPA) call cpu_time(start_RPA)
if(unrestricted) then if(unrestricted) then
call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, & call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S) ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
else else
call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
end if end if
call cpu_time(end_RPA) call cpu_time(end_RPA)
@ -661,7 +659,7 @@ program QuAcK
if(docrRPA) then if(docrRPA) then
call cpu_time(start_RPA) call cpu_time(start_RPA)
call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
call cpu_time(end_RPA) call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA t_RPA = end_RPA - start_RPA
@ -680,11 +678,11 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,eHF) call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,epsHF)
else else
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
end if end if
@ -707,13 +705,13 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call UG0F2(dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,regGF, & call UG0F2(dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,eHF) dipole_int_aa,dipole_int_bb,epsHF)
else else
call G0F2(dophBSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF,eta_GF,regGF, & call G0F2(dophBSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF,eta_GF,regGF, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
end if end if
@ -736,14 +734,14 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, & call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,eHF) dipole_int_aa,dipole_int_bb,cHF,epsHF)
else else
call evGF2(dophBSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, & call evGF2(dophBSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, & singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
ERI_MO,dipole_int_MO,eHF) ERI_MO,dipole_int_MO,epsHF)
end if end if
@ -766,13 +764,13 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF,regGF, & call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF,regGF, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO, & nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF) ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else else
call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,regGF,nNuc,ZNuc,rNuc,ENuc, & call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,regGF,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
end if end if
@ -798,7 +796,7 @@ program QuAcK
else else
call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF) call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF)
end if end if
@ -824,7 +822,7 @@ program QuAcK
else else
call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF) call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF)
end if end if
@ -846,12 +844,12 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, & call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc) dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF,Vxc)
else else
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, & call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc) linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
end if end if
call cpu_time(end_GW) call cpu_time(end_GW)
@ -873,14 +871,14 @@ program QuAcK
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, & call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, & dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, &
EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, & EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
PHF,cHF,eHF,Vxc) PHF,cHF,epsHF,Vxc)
else else
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, & call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGW,eta_GW,regGW, & dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGW,eta_GW,regGW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc) nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
end if end if
call cpu_time(end_GW) call cpu_time(end_GW)
@ -902,14 +900,14 @@ program QuAcK
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, & call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, & nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF) dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else else
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, & call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, & dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
end if end if
@ -936,8 +934,8 @@ program QuAcK
else else
call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn, & call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn, &
singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, & singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
end if end if
@ -956,14 +954,14 @@ program QuAcK
if(doufG0W0) then if(doufG0W0) then
call cpu_time(start_GW) call cpu_time(start_GW)
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,TDA_W) call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF,TDA_W)
call cpu_time(end_GW) call cpu_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
write(*,*) write(*,*)
! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0) ! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF,eG0W0)
end if end if
@ -974,15 +972,15 @@ program QuAcK
if(doufGW) then if(doufGW) then
call cpu_time(start_GW) call cpu_time(start_GW)
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF)
! call CCGW(maxSCF_CC,thresh_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) ! call CCGW(maxSCF_CC,thresh_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_GW) call cpu_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
write(*,*) write(*,*)
! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0) ! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF,eG0W0)
end if end if
@ -999,14 +997,14 @@ program QuAcK
!print*,'!!! G0T0 NYI at the unrestricted level !!!' !print*,'!!! G0T0 NYI at the unrestricted level !!!'
call UG0T0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn, & call UG0T0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, & spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, &
nR,nS,ENuc,EUHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & nR,nS,ENuc,EHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc) dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF,Vxc)
else else
! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF) ! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO,epsHF)
call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, & call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc) linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
end if end if
@ -1030,16 +1028,16 @@ program QuAcK
call evUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call evUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,& dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,&
eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_AO, & eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, & ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
dipole_int_bb,PHF,cHF,eHF,Vxc) dipole_int_bb,PHF,cHF,epsHF,Vxc)
else else
call evGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call evGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, & dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, & nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO, &
PHF,cHF,eHF,Vxc) PHF,cHF,epsHF,Vxc)
end if end if
@ -1063,14 +1061,14 @@ program QuAcK
call qsUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, & call qsUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,& TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,&
nR,nS,nNuc,ZNuc,rNuc,ENuc,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,& nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,&
ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF) ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else else
call qsGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call qsGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, & dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, & nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
end if end if
@ -1097,7 +1095,7 @@ program QuAcK
else else
call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, & call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc) linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
end if end if
@ -1122,7 +1120,7 @@ program QuAcK
call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGT,eta_GT,regGT, & dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGT,eta_GT,regGT, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc) nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
end if end if
call cpu_time(end_GT) call cpu_time(end_GT)
@ -1146,7 +1144,7 @@ program QuAcK
call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, & dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
end if end if
@ -1166,7 +1164,7 @@ program QuAcK
call cpu_time(start_CI) call cpu_time(start_CI)
write(*,*) ' FCI is not yet implemented! Sorry.' write(*,*) ' FCI is not yet implemented! Sorry.'
! call FCI(nBas,nC,nO,nV,nR,ERI_MO,eHF) ! call FCI(nBas,nC,nO,nV,nR,ERI_MO,epsHF)
call cpu_time(end_CI) call cpu_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI